2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone

C14H15ClN4OS — CID 27670434

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N1CCCC1
InChIInChI=1S/C14H15ClN4OS/c15-11-5-3-10(4-6-11)13-16-17-14(21)19(13)9-12(20)18-7-1-2-8-18/h3-6H,1-2,7-9H2,(H,17,21)
InChIKeyCIXZJFNZYJTRFK-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.88
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 27670434) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID27670434
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N1CCCC1
InChIInChI=1S/C14H15ClN4OS/c15-11-5-3-10(4-6-11)13-16-17-14(21)19(13)9-12(20)18-7-1-2-8-18/h3-6H,1-2,7-9H2,(H,17,21)
InChIKeyCIXZJFNZYJTRFK-UHFFFAOYSA-N
XLogP2.88
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 25332183
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 31611966
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 24545386
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 27800009
2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18278665
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 55836819
N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide
CID 55568363
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 27647685
N-butyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 18227274
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554314

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone (CID 27670434) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)N1CCCC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is CIXZJFNZYJTRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c15-11-5-3-10(4-6-11)13-16-17-14(21)19(13)9-12(20)18-7-1-2-8-18/h3-6H,1-2,7-9H2,(H,17,21).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 322.82 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 27670434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).